2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 269328
• Molecular Formular: C8H8FN5
• Molecular Mass: 193.1810232
• Monoisotopic Mass: 193.0763735
• SMILES: n1(nnnc1C)c1cc(c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1N)n1nnnc1C
• InChI: InChI=1S/C8H8FN5/c1-5-11-12-13-14(5)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
• InChIKey: AFLSVSVRFYNQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-5-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12091833
• PubChem SID: 164325238
• PubChem CID: 43617279

CALCULATED PROPERTIES

• Acid pKa: 18.736797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4472687
• LogD (pH = 7.4): 0.44750783
• Log P: 0.44751087
• Molar Refractivity: 52.3504 cm^3
• Polarizability: 18.280907 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%